N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide

C21H31N3O4S — CID 9061050

IUPACN-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H]1CC[C@H](C)C/C1=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H31N3O4S/c1-15(2)19-8-7-16(3)13-20(19)22-23-21(25)17-5-4-6-18(14-17)29(26,27)24-9-11-28-12-10-24/h4-6,14-16,19H,7-13H2,1-3H3,(H,23,25)/b22-20-/t16-,19-/m0/s1
InChIKeyLOISPEQCKFGCHX-PSHREBAWSA-N
MW421.56 g/mol
LogP2.89
Rot. Bonds5

About N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide

N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 9061050) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID9061050
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H]1CC[C@H](C)C/C1=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H31N3O4S/c1-15(2)19-8-7-16(3)13-20(19)22-23-21(25)17-5-4-6-18(14-17)29(26,27)24-9-11-28-12-10-24/h4-6,14-16,19H,7-13H2,1-3H3,(H,23,25)/b22-20-/t16-,19-/m0/s1
InChIKeyLOISPEQCKFGCHX-PSHREBAWSA-N
XLogP2.89
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide with MolForge

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Related Compounds

N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465886
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061003
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
3-chloro-N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9174950
N-(cyclopentylideneamino)-3-morpholin-4-ylsulfonylbenzamide
CID 9061071
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 5109033
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
N-[1-(2,4-difluorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 84834881
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061052
N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061053
3-morpholin-4-ylsulfonyl-N-(1-phenylpropylideneamino)benzamide
CID 4611586
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide (CID 9061050) is N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@@H]1CC[C@H](C)C/C1=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is LOISPEQCKFGCHX-PSHREBAWSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-15(2)19-8-7-16(3)13-20(19)22-23-21(25)17-5-4-6-18(14-17)29(26,27)24-9-11-28-12-10-24/h4-6,14-16,19H,7-13H2,1-3H3,(H,23,25)/b22-20-/t16-,19-/m0/s1.
What are the key properties of N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 421.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 9061050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).